1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30FNO5 — CID 18856153

About 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18856153) has the molecular formula C31H30FNO5 and a molecular weight of 515.58 g/mol. Its IUPAC name is 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 18856153
• Molecular Formula: C31H30FNO5
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.21
• IUPAC Name: 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cc2)cc1OCC
• InChI: InChI=1S/C31H30FNO5/c1-4-6-7-16-37-25-14-10-20(17-26(25)36-5-2)28-27-29(34)23-18-21(32)11-15-24(23)38-30(27)31(35)33(28)22-12-8-19(3)9-13-22/h8-15,17-18,28H,4-7,16H2,1-3H3
• InChIKey: QMPDOANAKJVZTJ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 68.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18856153) is 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C)cc2)cc1OCC.

What is the InChIKey of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is QMPDOANAKJVZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO5/c1-4-6-7-16-37-25-14-10-20(17-26(25)36-5-2)28-27-29(34)23-18-21(32)11-15-24(23)38-30(27)31(35)33(28)22-12-8-19(3)9-13-22/h8-15,17-18,28H,4-7,16H2,1-3H3.

What are the key properties of 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 515.58 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18856153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).